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Computational chemistry / ReaxFF / Intermolecular forces / Molecular dynamics / Force field / Molecular geometry / Chemical bond / Chemical reaction / Crystal / Chemistry / Science / Molecular modelling


THE JOURNAL OF CHEMICAL PHYSICS 122, 054502 ͑2005͒ Thermal decomposition of RDX from reactive molecular dynamics
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Document Date: 2005-03-12 14:57:12


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City

Pasadena / Paris / Frauenheim / /

Company

Los Alamos National Laboratory / /

Country

France / /

Currency

USD / /

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Facility

American Institute of Physics Downloaded / California Institute of Technology / American Institute of Physics / Beckman Institute / /

IndustryTerm

nitro / overcoordination energy / negative relative energy / energy scale / energy minimization / bond energy parameter4 / energy expressions / free energy / asymptotic energy / energy penalty / energy-volume data / similar energy barrier / chemical steps / c.m. kinetic energy / energy description / less free energy / important tool / gas phase decomposition / system energy / early chemical reaction / chemical reaction pathways / nitro systems / chemical events / energy / high energy materials / energy function / chemical reactions / kinetic energy / real chemical reaction / bond energy / chemical processes / carbon systems / model systems / potential energy / molecule recognition algorithms / energy term / chemical decomposition / important gas phase decomposition mechanisms / high energy / energy evolution / potential energy decreases / gas phase chemistry / activation energy / deficient gas phase / gas phase / chemical bonds / /

Organization

California Institute of Technology / American Institute of Physics Downloaded / American Institute of Physics / U.S. Securities and Exchange Commission / Univ. of California / Materials and Process Simulation Center / l’Energie Atomique Centre / Beckman Institute / /

Person

J. Ferrante / Acta Crystallogr / Prince / Jonas Oxgaard / Alejandro Strachana / J. H. Rose / J. R. Smith / Judah Goldwasser / William A. Goddard III / /

Position

D. J. / program manager / Prince / /

Product

ReaxFF / TNT / /

ProvinceOrState

Maryland / New Mexico / California / Colorado / /

PublishedMedium

THE JOURNAL OF CHEMICAL PHYSICS / /

Technology

3-D / laser / molecule recognition algorithms / Simulation / /

URL

http /

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